1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C23H27F3N2OS2 — CID 141090712

IUPAC1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(S)cc2C1
InChIInChI=1S/C23H27F3N2OS2/c1-2-3-4-5-12-28(19-13-16-6-9-20(30)15-17(16)14-19)22(29)27-18-7-10-21(11-8-18)31-23(24,25)26/h6-11,15,19,30H,2-5,12-14H2,1H3,(H,27,29)
InChIKeyGFFJCJKBNKWRKB-UHFFFAOYSA-N
MW468.61 g/mol
LogP7.17
Rot. Bonds8

About 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 141090712) has the molecular formula C23H27F3N2OS2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID141090712
Molecular FormulaC23H27F3N2OS2
Molecular Weight468.61 g/mol
Exact Mass468.15
IUPAC Name1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(S)cc2C1
InChIInChI=1S/C23H27F3N2OS2/c1-2-3-4-5-12-28(19-13-16-6-9-20(30)15-17(16)14-19)22(29)27-18-7-10-21(11-8-18)31-23(24,25)26/h6-11,15,19,30H,2-5,12-14H2,1H3,(H,27,29)
InChIKeyGFFJCJKBNKWRKB-UHFFFAOYSA-N
XLogP7.17
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 141090712) is 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CCCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(S)cc2C1.
What is the InChIKey of 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is GFFJCJKBNKWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2OS2/c1-2-3-4-5-12-28(19-13-16-6-9-20(30)15-17(16)14-19)22(29)27-18-7-10-21(11-8-18)31-23(24,25)26/h6-11,15,19,30H,2-5,12-14H2,1H3,(H,27,29).
What are the key properties of 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 468.61 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 141090712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).